Crystallography Open Database

Information card for entry 7211364

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Structure parameters

Formula	C46 H40 F15 I3 N8 O2
Calculated formula	C46 H40 F15 I3 N8 O2
SMILES	O=C1N2CN(CN1Cc1nc(CN3C(=O)N(Cc4nc(C2)ccc4)CN(C3)C(C)(C)C)ccc1)C(C)(C)C.Ic1c(F)c(F)c(F)c(F)c1F.Ic1c(F)c(F)c(F)c(F)c1F.Ic1c(F)c(F)c(F)c(F)c1F
Title of publication	Short, strong halogen bonding in co-crystals of pyridyl bis-urea macrocycles and iodoperfluorocarbons
Authors of publication	Geer, Michael F.; Mazzuca, James; Smith, Mark D.; Shimizu, Linda S.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	46
Pages of publication	9923
a	12.787 ± 0.003 Å
b	13.339 ± 0.003 Å
c	16.139 ± 0.004 Å
α	65.969 ± 0.004°
β	83.547 ± 0.004°
γ	85.33 ± 0.004°
Cell volume	2496.3 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7211364.cif
180444	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/13.	7211364.cif
91446	2013-12-13	cif/ Adding structures of 7211364, 7211365, 7211366 via cif-deposit CGI script.	7211364.cif